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Naphthalene

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Threshold:  0.084 ppm

General Information

Common Name: Naphthalene
IUPAC Name: naphthalene
Molecular Formula: C10H8
SMILES: C1=CC=C2C=CC=CC2=C1
Inchi: 1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
Inchi Key: UFWIBTONFRDIAS-UHFFFAOYSA-N
Cas No: 91-20-3

Functional Group

Hydrocarbons

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 931
Zinc: ZINC967522
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 128.063
Molar Refractivity 43.95
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 2
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 10
Aromatic Heavy Atoms 10
Melting Point (°C) 80.00 to 82.00
Boiling Point (°C@760.00mm Hg) 124.00 to 125.00
Vapor Pressure (mmHg@25.00 °C) 0.159
Vapor Density (Air =1) 4.4
Fraction Csp3 0.00
LogP 2.84
iLOGP 1.99
XLOGP3 3.30
WLOGP 2.84
MLOGP 4.26
ESOL Log S -3.45
ESOL Solubility (mg/ml) 0.045
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -2.98
Ali Solubility (mg/ml) 0.14
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.03
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.74
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.717
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.295
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0